ABINIT/cgq_builder [ Functions ]

berryflag = logical flag determining use of electric field variables
cg(2,mcg)=planewave coefficients of wavefunctions.
dtset <type(dataset_type)>=all input variables for this dataset
ikpt=index of current k kpt
ikpt_loc=index of k point on current processor (see vtorho.F90)
isspol=value of spin polarization currently treated
me_distrb=current value from spaceComm_distrb (see vtorho.F90)
mcg=size of wave-functions array (cg) =mpw*nspinor*mband*mkmem*nsppol
mcgq=size of cgq array (see vtorho.F90)
mkgq=size of pwnsfacq array (see vtorho.F90)
my_nspinor=nspinor value determined by current // set up
nband_k=number of bands at each k point
nproc_distrb=nproc from spaceComm_distrb (see vtorho.F90)
npwarr(nkpt)=number of planewaves in basis at this k point
pwnsfac(2,pwind_alloc) = phase factors for non-symmorphic translations
(see initberry.f)
pwind_alloc = first dimension of pwind
spaceComm_distrb=comm_cell from mpi_enreg

OUTPUT

cgq(2,mcgq)=planewave coefficients of wavenfunctions adjacent to cg at ikpt
pwnsfacq(2,mkgq)=phase factors for non-symmorphic translations for cg's adjacent to cg(ikpt)

ABINIT/e_eigen [ Functions ]

eigen(nkpt*nsppol)=eigenvalues
mband= maximum number of bands
nband(nkpt*nsppol)= number of bands for each k-point and spin
nkpt= number of k-points
nsppol= number of spin polarization
occ(mband*nkpt*nsppol)=occupations
wtk(nkpt)= k-point weights

ABINIT/m_vtorho [ Modules ]

Copyright (C) 1998-2018 ABINIT group (DCA, XG, GMR, MF, AR, MM, MT, FJ, MB, MT, TR)
This file is distributed under the terms of the
GNU General Public License, see ~abinit/COPYING
or http://www.gnu.org/copyleft/gpl.txt .

Be careful to the meaning of nfft (size of FFT grids):
- In case of norm-conserving calculations the FFT grid is the usual FFT grid.
- In case of PAW calculations:
Two FFT grids are used; one with nfft points (coarse grid) for
the computation of wave functions ; one with nfftf points
(fine grid) for the computation of total density.
The total electronic density (rhor,rhog) is divided into two terms:
- The density related to WFs =Sum[Psi**2]
- The compensation density (nhat) - only in PAW
The parallelisation needed for the electric field should be
made an independent subroutine, so that this routine could be put
back in the 95_drive directory.